MMsINC Database Search


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MMsINC code: MMs00005071

Type: Tautomer
Formula: C₁₃H₁₂ClN

SMILES:

Clc1ccc(cc1)C(N)c1ccccc1

InChI:

InChI=1/C13H12ClN/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13H,15H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9573 kcal/mol

Physical Properties
Molecular Weight: 217.699 g/mol	logS: -3.55199	SlogP: 3.4836	Reactive groups: 0

Topological Properties
Globularity: 0.229739	Sterimol/B1: 2.72916	Sterimol/B2: 3.55843	Sterimol/B3: 3.70064
Sterimol/B4: 5.37526	Sterimol/L: 12.8105

Surface and Volume Properties
Accessible surface: 427.64	Positive charged surface: 199.976	Negative charged surface: 227.665	Volume: 215.25
Hydrophobic surface: 378.123	Hydrophilic surface: 49.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00005070
ACROSORGANICS-ZINC00155169